ethyl 1-{2-[1-(2-methoxyethyl)-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetyl}piperidine-3-carboxylate

• ChemBase编号: 485443
• 分子式: C24H32N2O7
• 平均质量: 460.52008
• 单一同位素质量: 460.22095137
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1CC(C(=O)OCC)CCC1)c1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCCC(C1)C(=O)OCC)c1cccc(c1)OC
• InChI: InChI=1S/C24H32N2O7/c1-4-33-22(29)17-7-6-10-25(16-17)20(27)14-24(18-8-5-9-19(13-18)32-3)15-21(28)26(23(24)30)11-12-31-2/h5,8-9,13,17H,4,6-7,10-12,14-16H2,1-3H3
• InChIKey: UQRODTFDODWBKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{2-[1-(2-methoxyethyl)-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{2-[1-(2-methoxyethyl)-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetyl}piperidine-3-carboxylate
• 别名: ethyl 1-{[1-(2-methoxyethyl)-3-(3-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]acetyl}-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 18.58518
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7548187
• LogD (pH = 7.4): 0.7548188
• Log P: 0.7548188
• 摩尔折射率: 119.4829 cm^3
• 极化性: 46.724964 Å^3
• 极化表面积: 102.45 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.94
• 极化表面积: 102.45 Å^2
• 可自由旋转的化学键: 6